v0.3.1

Sanity module:

• Add InChI chemistry check requiring that a valid molecule can be converted to a standard InChI key and back. This test detects some chemical issues that the RDKit sanitization test does not flag.

Energy ratio module:

• Improve warning messages.

Config:

• Add InChI chemistry check to all default configurations.

v0.2.16

SuCOS module:

• Ensure score within 0 and 1.

v0.2.15

SuCOS module:

• Ensure score not larger than 1.
• Handle molecules without features - will only use shape overlap.
• Add references to RDKit blog and papers for feature map-based similarity metrics.

v0.2.14

API:

• Fix bug identified by Guy Durant: passing molecule objects into bust failed

SuCOS module:

• Update documentation and add reference

v0.2.13

Requirements:

• Add support for Python 3.12 and drop 3.7

Loading:

• Support loading .mol2 files as ground truth (cannot load more than one conformation)

PoseBuster API:

• Add type hint for paths passed as strings

v0.2.12

intermolecular distances module:

• Details table now returns indices relative to original protein and ligand

v0.2.11

Energy module:

• Handle "divide-by-zero" error

v0.2.10

Modules:

• Add SuCOS model to calculate similarity of binding poses between non-identical ligands.

Config:

• Add gen configuration for testing generated molecules.

v0.2.9

CLI:

• Fix saving report to output file bug.

v0.2.8

RMSD module:

• Report distance between centroids of predicted molecule and ground truth molecule. Useful for flipped molecule poses.